4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid

C13H24N2O4 — CID 104828621

IUPAC4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(NC(=O)NC(=O)CC(C)(C)C(=O)O)C(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-8(12(2,3)4)14-11(19)15-9(16)7-13(5,6)10(17)18/h8H,7H2,1-6H3,(H,17,18)(H2,14,15,16,19)
InChIKeyGABQYBGAOQTVKQ-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.75
Rot. Bonds4

About 4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid

4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 104828621) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID104828621
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(NC(=O)NC(=O)CC(C)(C)C(=O)O)C(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-8(12(2,3)4)14-11(19)15-9(16)7-13(5,6)10(17)18/h8H,7H2,1-6H3,(H,17,18)(H2,14,15,16,19)
InChIKeyGABQYBGAOQTVKQ-UHFFFAOYSA-N
XLogP1.75
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300087
2,2-dimethyl-4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 65300238
4-(1-ethoxypropan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65301594
4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 103111189
2,2-dimethyl-4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 65300289
2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid
CID 106019803
2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 65300338
4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 114161407
2,2-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
CID 65299793
2,2-dimethyl-4-oxo-4-(2-sulfamoylethylcarbamoylamino)butanoic acid
CID 65300232
4-(cycloheptylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65300229
1-tert-butyl-3-[(2S)-3,3-dimethylbutan-2-yl]urea
CID 159105073

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid (CID 104828621) is 4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid is CC(NC(=O)NC(=O)CC(C)(C)C(=O)O)C(C)(C)C.
What is the InChIKey of 4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is GABQYBGAOQTVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-8(12(2,3)4)14-11(19)15-9(16)7-13(5,6)10(17)18/h8H,7H2,1-6H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid?
4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 104828621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).